Description

1,3-Difluoro-5-(trifluoromethyl)benzene (CAS No. 401-85-4) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₃F₅. This specialty chemical features a benzene ring substituted with two fluorine atoms at the 1 and 3 positions and a trifluoromethyl group at the 5 position, offering unique electronic and steric properties. Ideal for advanced organic synthesis, this compound is rigorously tested to meet the highest standards of purity and consistency, making it suitable for pharmaceutical intermediates, agrochemical research, and material science applications. Packaged under inert gas to ensure stability, it is available in various quantities to support both laboratory-scale experiments and industrial-scale production.

Properties

• CAS Number: 401-85-4
• Complexity: 142
• IUPAC Name: 1,3-difluoro-5-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3F5/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
• InChI Key: POCLGXXPDMBMPQ-UHFFFAOYSA-N
• Exact Mass: 182.01549091
• Molecular Formula: C7H3F5
• Molecular Weight: 182.09
• SMILES: C1=C(C=C(C=C1F)F)C(F)(F)F
• Monoisotopic Mass: 182.01549091
• Synonyms: 401-85-4, 1,3-difluoro-5-(trifluoromethyl)benzene, DTXSID30590727, DTXCID30541491, 806-502-3, 3,5-Difluorobenzotrifluoride, MFCD09263729, BENZENE, 1,3-DIFLUORO-5-(TRIFLUOROMETHYL)-, 110499-76-8, SCHEMBL260787, SCHEMBL1026876, SCHEMBL9693899, POCLGXXPDMBMPQ-UHFFFAOYSA-N, SBB089860, 1,3-Difluoro-5-trifluoromethylbenzene, AKOS005259953, AC-5753, 3,5-difluoro-1-(trifluoromethyl)benzene, PS-11684, SY198147, EN300-216777

Application

1,3-Difluoro-5-(trifluoromethyl)benzene is widely used as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its electron-withdrawing trifluoromethyl and fluorine groups make it valuable for designing bioactive molecules with enhanced metabolic stability and lipophilicity. Researchers also utilize this compound in the development of liquid crystals and advanced polymers due to its unique aromatic fluorination pattern.

Safety and Hazards

GHS Hazard Statements

• H225 (66.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]
• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 2 (66.7%)
• Acute Tox. 4 (100%)
• Acute Tox. 4 (33.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (33.3%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.